5-[[(2R)-2,3-diaminopropanoyl]amino]-2-(methylamino)-N-[(1R)-1-naphthalen-1-ylethyl]benzamide;2,2,2-trifluoroacetic acid

C25H28F3N5O4 — CID 175710903

About 5-[[(2R)-2,3-diaminopropanoyl]amino]-2-(methylamino)-N-[(1R)-1-naphthalen-1-ylethyl]benzamide;2,2,2-trifluoroacetic acid

5-[[(2R)-2,3-diaminopropanoyl]amino]-2-(methylamino)-N-[(1R)-1-naphthalen-1-ylethyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 175710903) has the molecular formula C25H28F3N5O4 and a molecular weight of 519.52 g/mol. Its IUPAC name is 5-[[(2R)-2,3-diaminopropanoyl]amino]-2-(methylamino)-N-[(1R)-1-naphthalen-1-ylethyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-[[(2R)-2,3-diaminopropanoyl]amino]-2-(methylamino)-N-[(1R)-1-naphthalen-1-ylethyl]benzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 175710903
• Molecular Formula: C25H28F3N5O4
• Molecular Weight: 519.52 g/mol
• Exact Mass: 519.21
• IUPAC Name: 5-[[(2R)-2,3-diaminopropanoyl]amino]-2-(methylamino)-N-[(1R)-1-naphthalen-1-ylethyl]benzamide;2,2,2-trifluoroacetic acid
• SMILES: CNc1ccc(NC(=O)[C@H](N)CN)cc1C(=O)N[C@H](C)c1cccc2ccccc12.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H27N5O2.C2HF3O2/c1-14(17-9-5-7-15-6-3-4-8-18(15)17)27-22(29)19-12-16(10-11-21(19)26-2)28-23(30)20(25)13-24;3-2(4,5)1(6)7/h3-12,14,20,26H,13,24-25H2,1-2H3,(H,27,29)(H,28,30);(H,6,7)/t14-,20-;/m1./s1
• InChIKey: HBSPORRWQNZBFV-DXPOFMJKSA-N
• XLogP: 3.23
• TPSA: 159.57 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.52
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[[(2R)-2,3-diaminopropanoyl]amino]-2-(methylamino)-N-[(1R)-1-naphthalen-1-ylethyl]benzamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 5-[[(2R)-2,3-diaminopropanoyl]amino]-2-(methylamino)-N-[(1R)-1-naphthalen-1-ylethyl]benzamide;2,2,2-trifluoroacetic acid (CID 175710903) is 5-[[(2R)-2,3-diaminopropanoyl]amino]-2-(methylamino)-N-[(1R)-1-naphthalen-1-ylethyl]benzamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 5-[[(2R)-2,3-diaminopropanoyl]amino]-2-(methylamino)-N-[(1R)-1-naphthalen-1-ylethyl]benzamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 5-[[(2R)-2,3-diaminopropanoyl]amino]-2-(methylamino)-N-[(1R)-1-naphthalen-1-ylethyl]benzamide;2,2,2-trifluoroacetic acid is CNc1ccc(NC(=O)[C@H](N)CN)cc1C(=O)N[C@H](C)c1cccc2ccccc12.O=C(O)C(F)(F)F.

What is the InChIKey of 5-[[(2R)-2,3-diaminopropanoyl]amino]-2-(methylamino)-N-[(1R)-1-naphthalen-1-ylethyl]benzamide;2,2,2-trifluoroacetic acid?

The InChIKey is HBSPORRWQNZBFV-DXPOFMJKSA-N. The full InChI is InChI=1S/C23H27N5O2.C2HF3O2/c1-14(17-9-5-7-15-6-3-4-8-18(15)17)27-22(29)19-12-16(10-11-21(19)26-2)28-23(30)20(25)13-24;3-2(4,5)1(6)7/h3-12,14,20,26H,13,24-25H2,1-2H3,(H,27,29)(H,28,30);(H,6,7)/t14-,20-;/m1./s1.

What are the key properties of 5-[[(2R)-2,3-diaminopropanoyl]amino]-2-(methylamino)-N-[(1R)-1-naphthalen-1-ylethyl]benzamide;2,2,2-trifluoroacetic acid?

5-[[(2R)-2,3-diaminopropanoyl]amino]-2-(methylamino)-N-[(1R)-1-naphthalen-1-ylethyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 519.52 g/mol, XLogP of 3.23, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(2R)-2,3-diaminopropanoyl]amino]-2-(methylamino)-N-[(1R)-1-naphthalen-1-ylethyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175710903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).